3-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 846083
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C18H22N2O5/c1-18(2)16(22)20(17(23)25-18)11-15(21)19-9-5-8-14(19)12-6-4-7-13(10-12)24-3/h4,6-7,10,14H,5,8-9,11H2,1-3H3
• InChIKey: IGKAONPNXCHHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.53
• 极化表面积: 76.15 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.011387
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6549056
• LogD (pH = 7.4): 1.6549056
• Log P: 1.6549056
• 摩尔折射率: 89.1874 cm^3
• 极化性: 34.889893 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4